Compound Detail

CHEMBL2028997

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CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2028997
Phase	Preclinical
Structure Type	BOTH
InChI Key	SNYRSILPNZIHHZ-FIXZTSJVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2148.5

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C99H154N30O24
MW	2148.51

Activity Summary

EC50 4 meas. best 10.54

IC50 3 meas. best 9.55

Ki 3 meas. best 9.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL237	EC50	10.54	10.54	0.0	1
Kappa-type opioid receptor CHEMBL3952	Ki	9.64	9.64	0.2	1
Mu-type opioid receptor CHEMBL4354	IC50	9.55	9.55	0.3	1
Mu-type opioid receptor CHEMBL270	Ki	8.81	8.81	1.6	1
Kappa-type opioid receptor CHEMBL237	IC50	8.51	8.51	3.1	1
Delta-type opioid receptor CHEMBL269	Ki	8.2	8.2	6.3	1
Delta-type opioid receptor CHEMBL236	IC50	6.58	6.58	262.0	1
Mas-related G-protein coupled receptor member X2 CHEMBL5849	EC50	5.64	5.31	2290.9	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	EC50	=	0.029	nM	10.54	Agonist activity at KOR (unknown origin) by Glo sensor assay	28288109
Kappa-type opioid receptor	Ki	=	0.23	nM	9.64	Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid r...	2876099
Mu-type opioid receptor	IC50	=	0.28	nM	9.55	Compound was evaluated for the agonistic activity against Opioid receptor mu 1 i...	2876099
Mu-type opioid receptor	Ki	=	1.55	nM	8.81	Compound was evaluated for the inhibition of [3H]DAGO([[3H]D-Ala,MePhe4,Glyol5]e...	2876099
Kappa-type opioid receptor	IC50	=	3.07	nM	8.51	Compound was evaluated for the agonistic activity against Opioid receptor kappa ...	2876099
Delta-type opioid receptor	Ki	=	6.3	nM	8.2	Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enk...	2876099
Delta-type opioid receptor	IC50	=	262.0	nM	6.58	Compound was evaluated for the agonistic activity against Opioid receptor delta ...	2876099
Mas-related G-protein coupled receptor member X2	EC50	=	2290.87	nM	5.64	Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in t...	28288109
Mas-related G-protein coupled receptor member X2	EC50	=	2450.0	nM	5.61	Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in t...	28288109
Mas-related G-protein coupled receptor member X2	EC50	=	20892.96	nM	4.68	Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as...	28288109

Literature References

PubMed	DOI	Target Context	# Activities
28288109	10.1038/nchembio.2334	Mas-related G-protein coupled receptor member X2	5
2876099	10.1021/jm00160a019	Mu-type opioid receptor	4
2876099	10.1021/jm00160a019	Delta-type opioid receptor	4
2876099	10.1021/jm00160a019	Kappa-type opioid receptor	4
28288109	10.1038/nchembio.2334	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine